CID 503874

Azt-p-e-hepu-dm

Structural Information

Molecular Formula
C27H34N7O10PS
SMILES
CCC1=C(N(C(=O)NC1=O)COCCOP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-])SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C27H34N7O10PS/c1-5-19-24(36)30-27(38)34(25(19)46-18-9-15(2)8-16(3)10-18)14-41-6-7-42-45(39,40)43-13-21-20(31-32-28)11-22(44-21)33-12-17(4)23(35)29-26(33)37/h8-10,12,20-22H,5-7,11,13-14H2,1-4H3,(H,39,40)(H,29,35,37)(H,30,36,38)/t20-,21+,22+/m0/s1
InChIKey
HNSAZAPZMFUXBC-BHDDXSALSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]methoxy]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.18256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.18984 240.7
[M+Na]+ 702.17178 249.3
[M-H]- 678.17528 238.0
[M+NH4]+ 697.21638 244.1
[M+K]+ 718.14572 238.2
[M+H-H2O]+ 662.17982 240.8
[M+HCOO]- 724.18076 245.7
[M+CH3COO]- 738.19641 269.5
[M+Na-2H]- 700.15723 257.6
[M]+ 679.18201 268.8
[M]- 679.18311 268.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.